MMsINC Database Search


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MMsINC code: MMs01018049

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(CC)c1ccc(cc1)CNC(=O)CCCC(=O)n1nc(c2c1cccc2)C

InChI:

InChI=1/C22H25N3O3/c1-3-28-18-13-11-17(12-14-18)15-23-21(26)9-6-10-22(27)25-20-8-5-4-7-19(20)16(2)24-25/h4-5,7-8,11-14H,3,6,9-10,15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7169 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.54598	SlogP: 4.13672	Reactive groups: 0

Topological Properties
Globularity: 0.018364	Sterimol/B1: 3.08372	Sterimol/B2: 3.80162	Sterimol/B3: 4.34231
Sterimol/B4: 5.99389	Sterimol/L: 24.073

Surface and Volume Properties
Accessible surface: 721.732	Positive charged surface: 468.152	Negative charged surface: 248.093	Volume: 378.75
Hydrophobic surface: 602.673	Hydrophilic surface: 119.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.